2-Iodo-4,5-dimethylbenzoic acid

Introduction

CAS No. :	35149-23-6	MDL No. :	MFCD14583068
Formula :	C9H9IO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UJPYLBURWVNVJI-UHFFFAOYSA-N
M.W :	276.07	Pubchem ID :	21823568
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.05
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	2.61
Log Po/w (MLOGP) :	3.11
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	2.7

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.0635 mg/ml ; 0.00023 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.148 mg/ml ; 0.000536 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.49
Solubility :	0.0885 mg/ml ; 0.000321 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.92

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338+P310-P332+P313-P362-P403+P233-P405-P501	UN#:	1759
Hazard Statements:	H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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